[(1R,2S)-3-(tert-butylamino)-2-methyl-1-phenylpropyl]-methanidylazanium

C15H26N2 — CID 87106541

IUPAC[(1R,2S)-3-(tert-butylamino)-2-methyl-1-phenylpropyl]-methanidylazanium
SMILES[CH2-][NH2+][C@@H](c1ccccc1)[C@@H](C)CNC(C)(C)C
InChIInChI=1S/C15H26N2/c1-12(11-17-15(2,3)4)14(16-5)13-9-7-6-8-10-13/h6-10,12,14,17H,5,11,16H2,1-4H3/t12-,14+/m0/s1
InChIKeyRDHNLFYMUCAXJC-GXTWGEPZSA-N
MW234.39 g/mol
LogP2.11
Rot. Bonds5

About [(1R,2S)-3-(tert-butylamino)-2-methyl-1-phenylpropyl]-methanidylazanium

[(1R,2S)-3-(tert-butylamino)-2-methyl-1-phenylpropyl]-methanidylazanium (PubChem CID 87106541) has the molecular formula C15H26N2 and a molecular weight of 234.39 g/mol. Its IUPAC name is [(1R,2S)-3-(tert-butylamino)-2-methyl-1-phenylpropyl]-methanidylazanium.

Molecular Properties

Compound Name[(1R,2S)-3-(tert-butylamino)-2-methyl-1-phenylpropyl]-methanidylazanium
PubChem CID87106541
Molecular FormulaC15H26N2
Molecular Weight234.39 g/mol
Exact Mass234.21
IUPAC Name[(1R,2S)-3-(tert-butylamino)-2-methyl-1-phenylpropyl]-methanidylazanium
SMILES[CH2-][NH2+][C@@H](c1ccccc1)[C@@H](C)CNC(C)(C)C
InChIInChI=1S/C15H26N2/c1-12(11-17-15(2,3)4)14(16-5)13-9-7-6-8-10-13/h6-10,12,14,17H,5,11,16H2,1-4H3/t12-,14+/m0/s1
InChIKeyRDHNLFYMUCAXJC-GXTWGEPZSA-N
XLogP2.11
TPSA28.64 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.39
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-3-(tert-butylamino)-2-methyl-1-phenylpropyl]-methanidylazanium?
The IUPAC name of [(1R,2S)-3-(tert-butylamino)-2-methyl-1-phenylpropyl]-methanidylazanium (CID 87106541) is [(1R,2S)-3-(tert-butylamino)-2-methyl-1-phenylpropyl]-methanidylazanium.
What is the SMILES notation for [(1R,2S)-3-(tert-butylamino)-2-methyl-1-phenylpropyl]-methanidylazanium?
The canonical SMILES for [(1R,2S)-3-(tert-butylamino)-2-methyl-1-phenylpropyl]-methanidylazanium is [CH2-][NH2+][C@@H](c1ccccc1)[C@@H](C)CNC(C)(C)C.
What is the InChIKey of [(1R,2S)-3-(tert-butylamino)-2-methyl-1-phenylpropyl]-methanidylazanium?
The InChIKey is RDHNLFYMUCAXJC-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H26N2/c1-12(11-17-15(2,3)4)14(16-5)13-9-7-6-8-10-13/h6-10,12,14,17H,5,11,16H2,1-4H3/t12-,14+/m0/s1.
What are the key properties of [(1R,2S)-3-(tert-butylamino)-2-methyl-1-phenylpropyl]-methanidylazanium?
[(1R,2S)-3-(tert-butylamino)-2-methyl-1-phenylpropyl]-methanidylazanium has a molecular weight of 234.39 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-3-(tert-butylamino)-2-methyl-1-phenylpropyl]-methanidylazanium is sourced from PubChem (CID 87106541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).